3-(3-fluorophenyl)-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 850344
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N(CC2OCCCC2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C17H20FN3O2/c1-21(11-14-7-2-3-8-23-14)17(22)15-10-19-20-16(15)12-5-4-6-13(18)9-12/h4-6,9-10,14H,2-3,7-8,11H2,1H3,(H,19,20)
• InChIKey: ZXLNGPUSEWSYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.564142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.614331
• LogD (pH = 7.4): 2.614062
• Log P: 2.6143575
• 摩尔折射率: 86.4535 cm^3
• 极化性: 33.439274 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4